Fluorine in PDB 6z9d: Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III)
Enzymatic activity of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III)
All present enzymatic activity of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III):
3.1.3.5;
3.1.3.5;
Protein crystallography data
The structure of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III), PDB code: 6z9d
was solved by
N.Strater,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 47.13 / 1.90 |
| Space group | C 2 2 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 53.226, 94.254, 235.428, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 21.1 / 25.4 |
Other elements in 6z9d:
The structure of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III) also contains other interesting chemical elements:
| Zinc | (Zn) | 2 atoms |
| Calcium | (Ca) | 1 atom |
| Chlorine | (Cl) | 2 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III)
(pdb code 6z9d). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III), PDB code: 6z9d:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III), PDB code: 6z9d:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 6z9d
Go back to
Fluorine Binding Sites List in 6z9d
Fluorine binding site 1 out
of 2 in the Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III) within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 6z9d
Go back to
Fluorine Binding Sites List in 6z9d
Fluorine binding site 2 out
of 2 in the Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human Ecto-5'-Nucleotidase (CD73) in Complex with Aopcp Derivative AB680 (Compound 55 in Publication) in the Closed Form (Crystal Form III) within 5.0Å range:
|
Reference:
K.V.Lawson,
J.Kalisiak,
E.A.Lindsey,
E.T.Newcomb,
M.R.Leleti,
L.Debien,
B.R.Rosen,
D.H.Miles,
E.U.Sharif,
J.L.Jeffrey,
J.B.L.Tan,
A.Chen,
S.Zhao,
G.Xu,
L.Fu,
L.Jin,
T.W.Park,
W.Berry,
S.Moschutz,
E.Scaletti,
N.Strater,
N.P.Walker,
S.W.Young,
M.J.Walters,
U.Schindler,
J.P.Powers.
Discovery of AB680: A Potent and Selective Inhibitor of CD73. J.Med.Chem. V. 63 11448 2020.
ISSN: ISSN 0022-2623
PubMed: 32614585
DOI: 10.1021/ACS.JMEDCHEM.0C00525
Page generated: Sun Dec 13 13:43:50 2020
ISSN: ISSN 0022-2623
PubMed: 32614585
DOI: 10.1021/ACS.JMEDCHEM.0C00525
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